cff-version: 1.2.0
abstract: "<p>Sample simulation files for "Computing Entropy for Long-Chain Alkanes Using Linear Regression: Application to Hydroisomerization". Please read the README file for more information, and refer to the main manuscript for more details.</p><p><br></p><p>The file Entropy_alkanes.xlsx contains the computed entropy values derived from the enthalpies and Gibbs free energies predicted by our linear regression model for isomers ranging from C1 to C14. This file also contains the comparison between the absolute entropies computed using our model and those predicted using group contribution methods by Benson et al. and Constantinou and Gani.</p>"
authors:
  - family-names: Sharma
    given-names: Shrinjay
    orcid: "https://orcid.org/0000-0001-8345-7433"
  - family-names: Baur
    given-names: Richard
  - family-names: Rigutto
    given-names: Marcello S.
    orcid: "https://orcid.org/0000-0002-3671-3446"
  - family-names: Zuidema
    given-names: Erik
  - family-names: Agarwal
    given-names: Umang
    orcid: "https://orcid.org/0000-0002-5182-3141"
  - family-names: Calero
    given-names: Sofia
    orcid: "https://orcid.org/0000-0001-9535-057X"
  - family-names: Dubbeldam
    given-names: David
    orcid: "https://orcid.org/0000-0002-4382-1509"
  - family-names: Vlugt
    given-names: Thijs
    orcid: "https://orcid.org/0000-0003-3059-8712"
title: "Sample simulation files underlying the publication: &#34;Computing Entropy for Long-Chain Alkanes Using Linear Regression: Application to Hydroisomerization&#34;"
keywords:
version: 1
identifiers:
  - type: doi
    value: 10.4121/e855547e-384c-4802-9faa-00981a99419b.v1
license: CC0
date-released: 2025-03-20